2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide

C21H18F2N8O2S — CID 164547477

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
SMILESCn1cc(-c2cn3nc4c5ncc(NC(=O)CN6CCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C21H18F2N8O2S/c1-29-7-11(5-25-29)14-8-31-20(34-14)16-18(28-31)17-13(27-19(16)33)4-12(6-24-17)26-15(32)9-30-3-2-21(22,23)10-30/h4-8H,2-3,9-10H2,1H3,(H,26,32)(H,27,33)
InChIKeyMXBACLPARNCLDG-UHFFFAOYSA-N
MW484.49 g/mol
LogP2.47
Rot. Bonds4

About 2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide

2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide (PubChem CID 164547477) has the molecular formula C21H18F2N8O2S and a molecular weight of 484.49 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
PubChem CID164547477
Molecular FormulaC21H18F2N8O2S
Molecular Weight484.49 g/mol
Exact Mass484.12
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
SMILESCn1cc(-c2cn3nc4c5ncc(NC(=O)CN6CCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1
InChIInChI=1S/C21H18F2N8O2S/c1-29-7-11(5-25-29)14-8-31-20(34-14)16-18(28-31)17-13(27-19(16)33)4-12(6-24-17)26-15(32)9-30-3-2-21(22,23)10-30/h4-8H,2-3,9-10H2,1H3,(H,26,32)(H,27,33)
InChIKeyMXBACLPARNCLDG-UHFFFAOYSA-N
XLogP2.47
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide (CID 164547477) is 2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide is Cn1cc(-c2cn3nc4c5ncc(NC(=O)CN6CCC(F)(F)C6)cc5[nH]c(=O)c4c3s2)cn1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
The InChIKey is MXBACLPARNCLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N8O2S/c1-29-7-11(5-25-29)14-8-31-20(34-14)16-18(28-31)17-13(27-19(16)33)4-12(6-24-17)26-15(32)9-30-3-2-21(22,23)10-30/h4-8H,2-3,9-10H2,1H3,(H,26,32)(H,27,33).
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?
2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide has a molecular weight of 484.49 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-N-[13-(1-methylpyrazol-4-yl)-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide is sourced from PubChem (CID 164547477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).